GENERAL INFO

Title: 000032065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -419.773497760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1415 0.2724 -0.1456 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0082 -64.0269 -59.3895 -5.4046 0.7438 -0.9346

JOB |

Energies

Energy Value Units
SCF Done: -419.773494755 Eh
Zero-point correction 0.165132 Eh
Thermal correction to Energy 0.173473 Eh
Thermal correction to Enthalpy 0.174417 Eh
Thermal correction to Gibbs Free Energy 0.131999 Eh
Sum of electronic and zero-point Energies -419.608363 Eh
Sum of electronic and thermal Energies -419.600022 Eh
Sum of electronic and thermal Enthalpies -419.599078 Eh
Sum of electronic and thermal Free Energies -419.641496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1386 0.2789 -0.1559 1.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3067 -63.9537 -59.3922 -5.4274 0.7464 -1.0613

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